4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine

C21H25N5O4S — CID 53475876

IUPAC4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nccc(Nc3onc(C)c3C)n2)cc(S(=O)(=O)C2CCOCC2)c1
InChIInChI=1S/C21H25N5O4S/c1-13-10-16(12-18(11-13)31(27,28)17-5-8-29-9-6-17)23-21-22-7-4-19(25-21)24-20-14(2)15(3)26-30-20/h4,7,10-12,17H,5-6,8-9H2,1-3H3,(H2,22,23,24,25)
InChIKeyZZRPSJVTUKEMEO-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.83
Rot. Bonds6

About 4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine

4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 53475876) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine
PubChem CID53475876
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nccc(Nc3onc(C)c3C)n2)cc(S(=O)(=O)C2CCOCC2)c1
InChIInChI=1S/C21H25N5O4S/c1-13-10-16(12-18(11-13)31(27,28)17-5-8-29-9-6-17)23-21-22-7-4-19(25-21)24-20-14(2)15(3)26-30-20/h4,7,10-12,17H,5-6,8-9H2,1-3H3,(H2,22,23,24,25)
InChIKeyZZRPSJVTUKEMEO-UHFFFAOYSA-N
XLogP3.83
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine
CID 71224751
4-N-(5,6-difluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53469647
2-N-(3,5-dimethylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902638
4-N-(5-methyl-1,2-oxazol-3-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112902014
4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 143391612
4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 66931341
2-N-(3,5-dimethylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881826
4-cyclopropyl-N-(3-iodo-5-methylphenyl)pyrimidin-2-amine
CID 118160856
2-N-(3,5-dimethylphenyl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25104267
2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901921
4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 25011729
4-N-(4-bromo-3,5-dimethylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 107580704

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine (CID 53475876) is 4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2nccc(Nc3onc(C)c3C)n2)cc(S(=O)(=O)C2CCOCC2)c1.
What is the InChIKey of 4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ZZRPSJVTUKEMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-13-10-16(12-18(11-13)31(27,28)17-5-8-29-9-6-17)23-21-22-7-4-19(25-21)24-20-14(2)15(3)26-30-20/h4,7,10-12,17H,5-6,8-9H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine?
4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 443.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 53475876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).